# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 03:52:51 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 SAE  SAE  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)'  ligand  66  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SAE
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SAE  PA    P   P      0   1.348   0.3066   2.4026  -1.6251
 SAE  O1A   O   O      0  -0.770  -0.7529   2.3673  -2.6855
 SAE  O2A   O   OP    -1  -0.795   0.8842   3.7124  -1.1915
 SAE  O5B   O   O2     0  -0.615   1.5135   1.3595  -2.0322
 SAE  C5B   C   CH2    0  -0.147   2.2664   1.6510  -3.1865
 SAE  C4B   C   CR15   0  -0.047   2.7191   0.3486  -3.8170
 SAE  O4B   O   O      0  -0.492   1.5934  -0.4646  -4.1673
 SAE  C3B   C   CR15   0  -0.032   3.4830   0.5720  -5.1132
 SAE  O3B   O   OH1    0  -0.668   4.3399  -0.5202  -5.3257
 SAE  C2B   C   CR15   0  -0.049   2.3372   0.5734  -6.1278
 SAE  O2B   O   OH1    0  -0.652   2.7032   0.2532  -7.4361
 SAE  C1B   C   CR15   0   0.226   1.4348  -0.5208  -5.5538
 SAE  N9A   N   NR5    0  -0.541   0.0381  -0.3524  -5.8813
 SAE  C8A   C   CR15   0   0.066  -0.8538   0.5170  -5.3089
 SAE  N7A   N   N      0  -0.459  -2.0333   0.4693  -5.8591
 SAE  C5A   C   CR56   0  -0.012  -1.9172  -0.4736  -6.8462
 SAE  C6A   C   CR6    0   0.451  -2.8249  -0.9867  -7.7898
 SAE  N6A   N   NH2    0  -0.818  -4.0903  -0.5711  -7.8731
 SAE  N1A   N   N      0  -0.475  -2.3905  -1.9345  -8.6282
 SAE  C2A   C   CR16   0   0.041  -1.1299  -2.3514  -8.5351
 SAE  N3A   N   N      0  -0.455  -0.1889  -1.9454  -7.7014
 SAE  C4A   C   CR56   0   0.487  -0.6356  -1.0012  -6.8751
 SAE  O3    O   O2     0  -0.733  -0.1581   1.5151  -0.3304
 SAE  PN    P   P      0   1.358  -0.9161   2.1588   0.9783
 SAE  O1N   O   O      0  -0.800  -1.9620   3.1370   0.5436
 SAE  O2N   O   OP    -1  -0.775   0.0858   2.5368   2.0216
 SAE  O5D   O   O2     0  -0.616  -1.6275   0.7286   1.3822
 SAE  C5D   C   CH2    0  -0.150  -2.5178   0.7256   2.4721
 SAE  C4D   C   CH1    0  -0.046  -2.8463  -0.7174   2.8114
 SAE  O4D   O   O2     0  -0.496  -1.6576  -1.4657   3.0689
 SAE  C3D   C   CH1    0  -0.022  -3.6806  -0.8395   4.0749
 SAE  O3D   O   OH1    0  -0.670  -4.3901  -2.0497   4.0355
 SAE  C2D   C   CH1    0  -0.038  -2.5892  -0.8812   5.1518
 SAE  O2D   O   OH1    0  -0.655  -2.9710  -1.5130   6.3382
 SAE  C1D   C   CH1    0   0.013  -1.4942  -1.6983   4.4474
 SAE  C2N   C   CR5    0  -0.006  -0.1151  -1.2839   4.8434
 SAE  N3N   N   N      0  -0.377   0.4485  -1.5786   5.9599
 SAE  C4N   C   CR5    0   0.181   1.6829  -1.0038   6.0979
 SAE  C5N   C   CR15   0  -0.545   2.1303  -0.2425   5.0613
 SAE  SE1N  SE  SE     0   0.351   0.8798  -0.1834   3.7088
 SAE  C6N   C   C      0   0.455   2.4461  -1.3056   7.3432
 SAE  O6N   O   O      0  -0.476   2.2076  -2.3084   7.9981
 SAE  N6N   N   NH2    0  -0.810   3.4030  -0.4209   7.6640
 SAE  H51A  H   HCH2   0   0.206   1.6906   2.2369  -3.9138
 SAE  H52A  H   HCH2   0   0.231   3.1536   2.2412  -2.9305
 SAE  H4B   H   HCR5   0   0.264   3.3263  -0.2072  -3.0962
 SAE  H3B   H   HCR5   0   0.252   4.0317   1.5235  -5.1088
 SAE  HO3A  H   HOH1   0   0.449   4.5654  -0.5432  -6.2631
 SAE  H2B   H   HCR5   0   0.249   1.8161   1.5386  -6.0799
 SAE  HO2A  H   HOH1   0   0.469   3.0225   1.0498  -7.8722
 SAE  H1B   H   HCR5   0   0.258   1.7283  -1.4970  -5.9564
 SAE  H8A   H   HCR5   0   0.328  -0.5992   1.1444  -4.4620
 SAE  H61A  H   HNH2   0   0.402  -4.6997  -0.9401  -8.5821
 SAE  H62A  H   HNH2   0   0.410  -4.4352   0.1662  -7.2843
 SAE  H2A   H   HCR6   0   0.249  -0.8425  -3.1244  -9.2404
 SAE  H51N  H   HCH2   0   0.230  -3.4527   1.2421   2.2242
 SAE  H52N  H   HCH2   0   0.206  -2.0865   1.2375   3.3425
 SAE  H4D   H   HCH1   0   0.260  -3.3549  -1.1753   1.9578
 SAE  H3D   H   HCH1   0   0.248  -4.3529   0.0190   4.2100
 SAE  HO3N  H   HOH1   0   0.447  -4.5609  -2.3210   4.9455
 SAE  H2D   H   HCH1   0   0.249  -2.2326   0.1384   5.3411
 SAE  HO2N  H   HOH1   0   0.468  -3.4090  -0.8694   6.9041
 SAE  H1D   H   HCH1   0   0.267  -1.6252  -2.7622   4.6848
 SAE  HN5   H   HCR5   0   0.304   3.0873   0.2547   4.9847
 SAE  H61N  H   HNH2   0   0.406   3.9491  -0.5587   8.4985
 SAE  H62N  H   HNH2   0   0.412   3.4806   0.4736   7.2119

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 SAE  PA   O1A   deloc     1.499  0.020  1.499
 SAE  PA   O2A   deloc     1.496  0.020  1.496
 SAE  PA   O5B   single    1.646  0.020  1.646
 SAE  PA   O3    single    1.637  0.020  1.637
 SAE  O5B  C5B   single    1.409  0.020  1.409
 SAE  C5B  C4B   single    1.516  0.020  1.516
 SAE  C5B  H51A  single    0.970  0.020  1.090
 SAE  C5B  H52A  single    0.970  0.020  1.090
 SAE  C4B  O4B   single    1.432  0.020  1.432
 SAE  C4B  C3B   single    1.521  0.020  1.521
 SAE  C4B  H4B   single    0.970  0.020  1.090
 SAE  O4B  C1B   single    1.397  0.020  1.397
 SAE  C3B  O3B   single    1.404  0.020  1.404
 SAE  C3B  C2B   single    1.530  0.020  1.530
 SAE  C3B  H3B   single    0.970  0.020  1.090
 SAE  O3B  HO3A  single    0.850  0.020  0.980
 SAE  C2B  O2B   single    1.396  0.020  1.396
 SAE  C2B  C1B   single    1.530  0.020  1.530
 SAE  C2B  H2B   single    0.970  0.020  1.090
 SAE  O2B  HO2A  single    0.850  0.020  0.980
 SAE  C1B  N9A   single    1.444  0.020  1.444
 SAE  C1B  H1B   single    0.970  0.020  1.090
 SAE  N9A  C8A   aromatic  1.371  0.020  1.371
 SAE  N9A  C4A   aromatic  1.365  0.020  1.365
 SAE  C8A  N7A   aromatic  1.302  0.020  1.302
 SAE  C8A  H8A   single    0.930  0.020  1.080
 SAE  N7A  C5A   aromatic  1.370  0.020  1.370
 SAE  C5A  C6A   aromatic  1.406  0.020  1.406
 SAE  C5A  C4A   aromatic  1.386  0.020  1.386
 SAE  C6A  N6A   single    1.334  0.020  1.334
 SAE  C6A  N1A   aromatic  1.338  0.020  1.338
 SAE  N6A  H61A  single    0.860  0.020  1.020
 SAE  N6A  H62A  single    0.860  0.020  1.020
 SAE  N1A  C2A   aromatic  1.331  0.020  1.331
 SAE  C2A  N3A   aromatic  1.321  0.020  1.321
 SAE  C2A  H2A   single    0.930  0.020  1.080
 SAE  N3A  C4A   aromatic  1.332  0.020  1.332
 SAE  O3   PN    single    1.644  0.020  1.644
 SAE  PN   O1N   deloc     1.497  0.020  1.497
 SAE  PN   O2N   deloc     1.495  0.020  1.495
 SAE  PN   O5D   single    1.648  0.020  1.648
 SAE  O5D  C5D   single    1.407  0.020  1.407
 SAE  C5D  C4D   single    1.518  0.020  1.518
 SAE  C5D  H51N  single    0.970  0.020  1.090
 SAE  C5D  H52N  single    0.970  0.020  1.090
 SAE  C4D  O4D   single    1.428  0.020  1.428
 SAE  C4D  C3D   single    1.519  0.020  1.519
 SAE  C4D  H4D   single    0.970  0.020  1.090
 SAE  O4D  C1D   single    1.408  0.020  1.408
 SAE  C3D  O3D   single    1.403  0.020  1.403
 SAE  C3D  C2D   single    1.534  0.020  1.534
 SAE  C3D  H3D   single    0.970  0.020  1.090
 SAE  O3D  HO3N  single    0.850  0.020  0.980
 SAE  C2D  O2D   single    1.397  0.020  1.397
 SAE  C2D  C1D   single    1.537  0.020  1.537
 SAE  C2D  H2D   single    0.970  0.020  1.090
 SAE  O2D  HO2N  single    0.850  0.020  0.980
 SAE  C1D  C2N   single    1.493  0.020  1.493
 SAE  C1D  H1D   single    0.970  0.020  1.090
 SAE  C2N  N3N   aromatic  1.285  0.020  1.285
 SAE  C2N  SE1N  aromatic  1.868  0.020  1.868
 SAE  N3N  C4N   aromatic  1.369  0.020  1.369
 SAE  C4N  C5N   aromatic  1.362  0.020  1.362
 SAE  C4N  C6N   single    1.491  0.020  1.491
 SAE  C5N  SE1N  aromatic  1.843  0.020  1.843
 SAE  C5N  HN5   single    0.930  0.020  1.080
 SAE  C6N  O6N   double    1.221  0.020  1.221
 SAE  C6N  N6N   single    1.342  0.020  1.342
 SAE  N6N  H61N  single    0.860  0.020  1.020
 SAE  N6N  H62N  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 SAE  O3    PA    O5B    93.45  3.000
 SAE  O3    PA    O2A   110.80  3.000
 SAE  O5B   PA    O2A   110.09  3.000
 SAE  O3    PA    O1A   110.24  3.000
 SAE  O5B   PA    O1A   109.16  3.000
 SAE  O2A   PA    O1A   119.90  3.000
 SAE  C5B   O5B   PA    117.60  3.000
 SAE  H52A  C5B   H51A  106.98  3.000
 SAE  H52A  C5B   C4B   108.54  3.000
 SAE  H51A  C5B   C4B   109.86  3.000
 SAE  H52A  C5B   O5B   110.66  3.000
 SAE  H51A  C5B   O5B   111.92  3.000
 SAE  C4B   C5B   O5B   108.82  3.000
 SAE  H4B   C4B   C3B   110.93  3.000
 SAE  H4B   C4B   O4B   107.99  3.000
 SAE  C3B   C4B   O4B   105.65  3.000
 SAE  H4B   C4B   C5B   109.15  3.000
 SAE  C3B   C4B   C5B   112.22  3.000
 SAE  O4B   C4B   C5B   110.78  3.000
 SAE  C1B   O4B   C4B   110.79  3.000
 SAE  H3B   C3B   C2B   112.08  3.000
 SAE  H3B   C3B   O3B   111.69  3.000
 SAE  C2B   C3B   O3B   110.93  3.000
 SAE  H3B   C3B   C4B   112.00  3.000
 SAE  C2B   C3B   C4B   100.90  3.000
 SAE  O3B   C3B   C4B   108.73  3.000
 SAE  HO3A  O3B   C3B   107.95  3.000
 SAE  H2B   C2B   C1B   109.41  3.000
 SAE  H2B   C2B   O2B   111.53  3.000
 SAE  C1B   C2B   O2B   110.02  3.000
 SAE  H2B   C2B   C3B   109.10  3.000
 SAE  C1B   C2B   C3B   101.08  3.000
 SAE  O2B   C2B   C3B   115.14  3.000
 SAE  HO2A  O2B   C2B   108.77  3.000
 SAE  H1B   C1B   N9A   106.23  3.000
 SAE  H1B   C1B   C2B   109.95  3.000
 SAE  N9A   C1B   C2B   113.70  3.000
 SAE  H1B   C1B   O4B   111.72  3.000
 SAE  N9A   C1B   O4B   109.28  3.000
 SAE  C2B   C1B   O4B   106.06  3.000
 SAE  C4A   N9A   C8A   106.52  3.000
 SAE  C4A   N9A   C1B   125.95  3.000
 SAE  C8A   N9A   C1B   127.48  3.000
 SAE  H8A   C8A   N7A   124.32  3.000
 SAE  H8A   C8A   N9A   122.70  3.000
 SAE  N7A   C8A   N9A   112.94  3.000
 SAE  C5A   N7A   C8A   104.64  3.000
 SAE  C4A   C5A   C6A   116.35  3.000
 SAE  C4A   C5A   N7A   110.82  3.000
 SAE  C6A   C5A   N7A   132.83  3.000
 SAE  N1A   C6A   N6A   119.30  3.000
 SAE  N1A   C6A   C5A   117.99  3.000
 SAE  N6A   C6A   C5A   122.71  3.000
 SAE  H62A  N6A   H61A  118.33  3.000
 SAE  H62A  N6A   C6A   121.17  3.000
 SAE  H61A  N6A   C6A   120.31  3.000
 SAE  C2A   N1A   C6A   119.05  3.000
 SAE  H2A   C2A   N3A   116.13  3.000
 SAE  H2A   C2A   N1A   115.38  3.000
 SAE  N3A   C2A   N1A   128.50  3.000
 SAE  C4A   N3A   C2A   111.74  3.000
 SAE  N3A   C4A   C5A   126.36  3.000
 SAE  N3A   C4A   N9A   128.55  3.000
 SAE  C5A   C4A   N9A   105.09  3.000
 SAE  PN    O3    PA    123.25  3.000
 SAE  O5D   PN    O2N   109.74  3.000
 SAE  O5D   PN    O1N   109.68  3.000
 SAE  O2N   PN    O1N   120.38  3.000
 SAE  O5D   PN    O3     93.12  3.000
 SAE  O2N   PN    O3    110.22  3.000
 SAE  O1N   PN    O3    110.30  3.000
 SAE  C5D   O5D   PN    117.71  3.000
 SAE  H52N  C5D   H51N  107.12  3.000
 SAE  H52N  C5D   C4D   110.55  3.000
 SAE  H51N  C5D   C4D   108.29  3.000
 SAE  H52N  C5D   O5D   111.37  3.000
 SAE  H51N  C5D   O5D   111.30  3.000
 SAE  C4D   C5D   O5D   108.18  3.000
 SAE  H4D   C4D   C3D   111.10  3.000
 SAE  H4D   C4D   O4D   107.95  3.000
 SAE  C3D   C4D   O4D   105.37  3.000
 SAE  H4D   C4D   C5D   108.90  3.000
 SAE  C3D   C4D   C5D   112.40  3.000
 SAE  O4D   C4D   C5D   110.99  3.000
 SAE  C1D   O4D   C4D   111.09  3.000
 SAE  H3D   C3D   C2D   111.73  3.000
 SAE  H3D   C3D   O3D   111.59  3.000
 SAE  C2D   C3D   O3D   110.85  3.000
 SAE  H3D   C3D   C4D   112.06  3.000
 SAE  C2D   C3D   C4D   101.27  3.000
 SAE  O3D   C3D   C4D   108.88  3.000
 SAE  HO3N  O3D   C3D   107.79  3.000
 SAE  H2D   C2D   C1D   109.98  3.000
 SAE  H2D   C2D   O2D   111.27  3.000
 SAE  C1D   C2D   O2D   110.08  3.000
 SAE  H2D   C2D   C3D   109.10  3.000
 SAE  C1D   C2D   C3D   101.51  3.000
 SAE  O2D   C2D   C3D   114.46  3.000
 SAE  HO2N  O2D   C2D   108.74  3.000
 SAE  H1D   C1D   C2N   108.77  3.000
 SAE  H1D   C1D   C2D   109.33  3.000
 SAE  C2N   C1D   C2D   112.88  3.000
 SAE  H1D   C1D   O4D   110.98  3.000
 SAE  C2N   C1D   O4D   108.73  3.000
 SAE  C2D   C1D   O4D   106.16  3.000
 SAE  SE1N  C2N   N3N   115.43  3.000
 SAE  SE1N  C2N   C1D   119.62  3.000
 SAE  N3N   C2N   C1D   124.87  3.000
 SAE  C4N   N3N   C2N   112.75  3.000
 SAE  C6N   C4N   C5N   125.49  3.000
 SAE  C6N   C4N   N3N   117.43  3.000
 SAE  C5N   C4N   N3N   117.03  3.000
 SAE  HN5   C5N   SE1N  122.27  3.000
 SAE  HN5   C5N   C4N   127.00  3.000
 SAE  SE1N  C5N   C4N   110.71  3.000
 SAE  C5N   SE1N  C2N    84.07  3.000
 SAE  N6N   C6N   O6N   123.53  3.000
 SAE  N6N   C6N   C4N   115.54  3.000
 SAE  O6N   C6N   C4N   120.93  3.000
 SAE  H62N  N6N   H61N  116.92  3.000
 SAE  H62N  N6N   C6N   122.28  3.000
 SAE  H61N  N6N   C6N   119.65  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 SAE  CONST_01  C5A   N7A   C8A   N9A      0.00   0.0  0
 SAE  CONST_02  N7A   C5A   C4A   N9A      0.00   0.0  0
 SAE  CONST_03  C6A   C5A   C4A   N9A    180.00   0.0  0
 SAE  CONST_04  C2A   N3A   C4A   N9A    180.00   0.0  0
 SAE  CONST_05  C5A   C4A   N9A   C8A      0.00   0.0  0
 SAE  CONST_06  N3A   C4A   N9A   C8A    180.00   0.0  0
 SAE  CONST_07  C6A   C5A   N7A   C8A    180.00   0.0  0
 SAE  CONST_08  C4A   C5A   N7A   C8A      0.00   0.0  0
 SAE  CONST_09  C4A   N9A   C8A   N7A      0.00   0.0  0
 SAE  CONST_10  N1A   C6A   C5A   N7A    180.00   0.0  0
 SAE  CONST_11  N3A   C4A   C5A   N7A    180.00   0.0  0
 SAE  CONST_12  C2A   N1A   C6A   C5A      0.00   0.0  0
 SAE  CONST_13  C2A   N3A   C4A   C5A      0.00   0.0  0
 SAE  CONST_14  N3A   C4A   C5A   C6A      0.00   0.0  0
 SAE  CONST_15  N3A   C2A   N1A   C6A      0.00   0.0  0
 SAE  CONST_16  C4A   C5A   C6A   N1A      0.00   0.0  0
 SAE  CONST_17  C4A   N3A   C2A   N1A      0.00   0.0  0
 SAE  CONST_18  C5N   C4N   N3N   C2N      0.00   0.0  0
 SAE  CONST_19  C4N   C5N   SE1N  C2N      0.00   0.0  0
 SAE  CONST_20  C5N   SE1N  C2N   N3N      0.00   0.0  0
 SAE  CONST_21  SE1N  C5N   C4N   N3N      0.00   0.0  0
 SAE  CONST_22  SE1N  C2N   N3N   C4N      0.00   0.0  0
 SAE  CONST_23  N7A   C8A   N9A   C1B    180.00   0.0  0
 SAE  CONST_24  C5A   C4A   N9A   C1B    180.00   0.0  0
 SAE  CONST_25  N3A   C4A   N9A   C1B      0.00   0.0  0
 SAE  CONST_26  C4N   N3N   C2N   C1D    180.00   0.0  0
 SAE  CONST_27  C5N   SE1N  C2N   C1D    180.00   0.0  0
 SAE  CONST_28  N6A   C6A   C5A   N7A      0.00   0.0  0
 SAE  CONST_29  C4A   C5A   C6A   N6A    180.00   0.0  0
 SAE  CONST_30  C2A   N1A   C6A   N6A    180.00   0.0  0
 SAE  CONST_31  C6N   C4N   N3N   C2N    180.00   0.0  0
 SAE  CONST_32  C6N   C4N   C5N   SE1N   180.00   0.0  0
 SAE  CONST_33  H8A   C8A   N9A   C1B      0.00   0.0  0
 SAE  CONST_34  H2A   C2A   N1A   C6A    180.00   0.0  0
 SAE  CONST_35  HN5   C5N   SE1N  C2N    180.00   0.0  0
 SAE  CONST_36  H61A  N6A   C6A   C5A    180.00   0.0  0
 SAE  CONST_37  H62A  N6A   C6A   C5A      0.00   0.0  0
 SAE  CONST_38  H61N  N6N   C6N   C4N    180.00   0.0  0
 SAE  CONST_39  H62N  N6N   C6N   C4N      0.00   0.0  0
 SAE  Var_01    O6N   C6N   C4N   N3N     22.43  30.0  2
 SAE  Var_02    C4B   C5B   O5B   PA    -148.68  30.0  3
 SAE  Var_03    C4D   C5D   O5D   PN    -169.90  30.0  3
 SAE  Var_04    O1N   PN    O3    PA      42.74  30.0  3
 SAE  Var_05    O3    PA    O5B   C5B    178.18  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SAE  chir_02  C4B  C5B  O4B  C3B  negativ
 SAE  chir_03  C3B  O3B  C4B  C2B  positiv
 SAE  chir_04  C2B  O2B  C3B  C1B  positiv
 SAE  chir_05  C1B  O4B  N9A  C2B  negativ
 SAE  chir_07  C4D  C5D  O4D  C3D  negativ
 SAE  chir_08  C3D  O3D  C4D  C2D  positiv
 SAE  chir_09  C2D  O2D  C3D  C1D  positiv
 SAE  chir_10  C1D  O4D  C2D  C2N  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SAE  plan-1  C6A   0.020
 SAE  plan-1  N6A   0.020
 SAE  plan-1  H61A  0.020
 SAE  plan-1  H62A  0.020
 SAE  plan-2  C1D   0.020
 SAE  plan-2  C2N   0.020
 SAE  plan-2  N3N   0.020
 SAE  plan-2  C4N   0.020
 SAE  plan-2  C5N   0.020
 SAE  plan-2  SE1N  0.020
 SAE  plan-2  C6N   0.020
 SAE  plan-2  HN5   0.020
 SAE  plan-3  C1B   0.020
 SAE  plan-3  N9A   0.020
 SAE  plan-3  C8A   0.020
 SAE  plan-3  N7A   0.020
 SAE  plan-3  C5A   0.020
 SAE  plan-3  C6A   0.020
 SAE  plan-3  N6A   0.020
 SAE  plan-3  N1A   0.020
 SAE  plan-3  C2A   0.020
 SAE  plan-3  N3A   0.020
 SAE  plan-3  C4A   0.020
 SAE  plan-3  H8A   0.020
 SAE  plan-3  H2A   0.020
 SAE  plan-4  C4N   0.020
 SAE  plan-4  C6N   0.020
 SAE  plan-4  O6N   0.020
 SAE  plan-4  N6N   0.020
 SAE  plan-4  H61N  0.020
 SAE  plan-4  H62N  0.020

